N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C13H13N3O4S — CID 1080104

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H13N3O4S/c1-2-12-15-16-13(20-12)21-6-11(17)14-8-3-4-9-10(5-8)19-7-18-9/h3-5H,2,6-7H2,1H3,(H,14,17)
InChIKeyHTAZJTJZPZSWBM-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.09
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 1080104) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID1080104
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H13N3O4S/c1-2-12-15-16-13(20-12)21-6-11(17)14-8-3-4-9-10(5-8)19-7-18-9/h3-5H,2,6-7H2,1H3,(H,14,17)
InChIKeyHTAZJTJZPZSWBM-UHFFFAOYSA-N
XLogP2.09
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-pyridin-4-ylacetamide
CID 4044910
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562119
N-(4-bromo-3-methylphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5144600
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29428737
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(3,5-dimethoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4272884
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2622874
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4274585
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 1080104) is N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is HTAZJTJZPZSWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-12-15-16-13(20-12)21-6-11(17)14-8-3-4-9-10(5-8)19-7-18-9/h3-5H,2,6-7H2,1H3,(H,14,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 307.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1080104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).